methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate

C11H20N2O3S — CID 146764067

IUPACmethyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate
SMILESCOC(=O)CCCCC1SCC(N)C1NC=O
InChIInChI=1S/C11H20N2O3S/c1-16-10(15)5-3-2-4-9-11(13-7-14)8(12)6-17-9/h7-9,11H,2-6,12H2,1H3,(H,13,14)
InChIKeyRQBXYUCLXWLUPN-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.28
Rot. Bonds7

About methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate

methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate (PubChem CID 146764067) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate
PubChem CID146764067
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Namemethyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate
SMILESCOC(=O)CCCCC1SCC(N)C1NC=O
InChIInChI=1S/C11H20N2O3S/c1-16-10(15)5-3-2-4-9-11(13-7-14)8(12)6-17-9/h7-9,11H,2-6,12H2,1H3,(H,13,14)
InChIKeyRQBXYUCLXWLUPN-UHFFFAOYSA-N
XLogP0.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium
CID 7065595
methyl 5-[(2S,3S,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 26413354
methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 124716300
propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate
CID 648351
methyl 8-[(2R,3R)-3-octylthiiran-2-yl]octanoate
CID 13286960
methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate
CID 170848338
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid
CID 11891190
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
CID 70624657
5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid
CID 10104842
methyl 3-[(2R)-thiiran-2-yl]propanoate
CID 101021793
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate?
The IUPAC name of methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate (CID 146764067) is methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate.
What is the SMILES notation for methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate?
The canonical SMILES for methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate is COC(=O)CCCCC1SCC(N)C1NC=O.
What is the InChIKey of methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate?
The InChIKey is RQBXYUCLXWLUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-16-10(15)5-3-2-4-9-11(13-7-14)8(12)6-17-9/h7-9,11H,2-6,12H2,1H3,(H,13,14).
What are the key properties of methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate?
methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate has a molecular weight of 260.36 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate is sourced from PubChem (CID 146764067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).